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PUBCHEM-ZINC06160813

 MMsINC code: MMs03572078
Type: Neutral
Formula: C16H20N4O2S
SMILES:   s1cccc1CNC(=O)C1CCN(CC1)C1=NC(=O)NC(=C1)C
InChI:   InChI=1/C16H20N4O2S/c1-11-9-14(19-16(22)18-11)20-6-4-12(5-7-20)15(21)17-10-13-3-2-8-23-13/h2-3,8-9,12H,4-7,10H2,1H3,(H,17,21)(H,18,19,22)

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Potential Energy
Epot(MMFF94)=17.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -2.76399  SlogP: 2.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395761  Sterimol/B1: 2.86993  Sterimol/B2: 3.68099  Sterimol/B3: 4.14229
  Sterimol/B4: 5.97654  Sterimol/L: 18.8724 
 
 Surface and Volume Properties
  Accessible surface: 589.537  Positive charged surface: 360.598  Negative charged surface: 228.939  Volume: 309.375
  Hydrophobic surface: 438.088  Hydrophilic surface: 151.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.